* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/23/01/2010src0792ra.mol"
Structure: 1
InChI=1/C15H10BrNO.H2O.H2/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18;;/h1-9H,(H,17,18);1H2;1H/b13-9+;;
AuxInfo=1/1/N:6,8,4,10,16,23,18,21,13,15,20,3,2,12,1,28,25,27;29;31/E:(5,6)(7,8);;/rA:32nCCCCHCHCHCHCCHCCHCHCCHCHNHOBrOHHH/rB:s1;s2;d3;s4;s4;s6;d6;s8;s8;s10;s3d10;d2;s13;s13;d15;s16;s16;s18;d18;s20;s21;s15d21;s23;s1s12;s25;d1;s20;;s29;;s29;/rC:2.4154,-2.0591,14.6048;2.7042,-1.3194,13.3356;1.4331,-.7931,12.888;.9967,.0148,11.8186;1.6165,.307,11.1607;-.3393,.3841,11.7263;-.6239,.93,11.0027;-1.2699,-.0331,12.6778;-2.1842,.2059,12.5809;-.8661,-.7977,13.7686;-1.4845,-1.0548,14.4424;.4679,-1.1726,13.8409;3.9904,-1.2486,12.8999;4.6557,-1.5812,13.4909;4.4692,-.7095,11.6038;3.8032,-.9951,10.4196;2.9921,-1.489,10.4452;4.3084,-.5676,9.1959;3.8526,-.7629,8.3856;5.4954,.1517,9.1894;6.2006,.4332,10.3519;7.0174,.9173,10.322;5.6772,-.0136,11.5633;6.1482,.1575,12.3704;1.0736,-1.9316,14.8456;.6521,-2.2786,15.5358;3.2016,-2.6718,15.3267;6.1735,.769,7.5179;5.9911,-3.0387,15.4011;5.1605,-3.2174,15.4666;6.3964,-3.6095,15.8898;6.1042,-2.2668,15.747;